2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine

C12H16ClNS — CID 79227011

IUPAC2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
SMILESCC(Cl)CNCC1CSc2ccccc21
InChIInChI=1S/C12H16ClNS/c1-9(13)6-14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,9-10,14H,6-8H2,1H3
InChIKeyFPLYKWKGXCRLQH-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.09
Rot. Bonds4

About 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine

2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine (PubChem CID 79227011) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
PubChem CID79227011
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
SMILESCC(Cl)CNCC1CSc2ccccc21
InChIInChI=1S/C12H16ClNS/c1-9(13)6-14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,9-10,14H,6-8H2,1H3
InChIKeyFPLYKWKGXCRLQH-UHFFFAOYSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
CID 79226615
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-phenylpropan-1-amine
CID 104591357
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine
CID 79226059
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,2-difluoroethanamine
CID 115406592
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene
CID 79221601
2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-N-ethylpropane-1,2-diamine
CID 113407264
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
CID 113287462
1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine
CID 79244267
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
CID 79220922

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine (CID 79227011) is 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine is CC(Cl)CNCC1CSc2ccccc21.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine?
The InChIKey is FPLYKWKGXCRLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-9(13)6-14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,9-10,14H,6-8H2,1H3.
What are the key properties of 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine?
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine has a molecular weight of 241.79 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 79227011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).